MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00887486

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O2S/c1-26-16-10-8-15(9-11-16)21-13-19(18-6-2-3-7-20(18)24-21)22(25)23-14-17-5-4-12-27-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6482 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.13968	SlogP: 5.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0268285	Sterimol/B1: 3.32303	Sterimol/B2: 3.9133	Sterimol/B3: 4.84653
Sterimol/B4: 11.027	Sterimol/L: 14.36

Surface and Volume Properties
Accessible surface: 656.783	Positive charged surface: 352.594	Negative charged surface: 293.118	Volume: 354.625
Hydrophobic surface: 588.417	Hydrophilic surface: 68.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.